CID 2063399

312-66-3

Structural Information

Molecular Formula

C₁₁H₉F₇O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C11H9F7O3S/c1-7-2-4-8(5-3-7)22(19,20)21-6-9(12,13)10(14,15)11(16,17)18/h2-5H,6H2,1H3

InChIKey

NVBRUIASHQWABC-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 354.01605 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.02333	166.9
[M+Na]+	377.00527	176.0
[M-H]-	353.00877	161.8
[M+NH4]+	372.04987	179.8
[M+K]+	392.97921	172.0
[M+H-H2O]+	337.01331	155.5
[M+HCOO]-	399.01425	172.8
[M+CH3COO]-	413.02990	207.5
[M+Na-2H]-	374.99072	170.2
[M]+	354.01550	161.7
[M]-	354.01660	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe